MMsINC Database Search


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MMsINC code: MMs02791918

Type: Neutral
Formula: C₁₆H₁₅N

SMILES:

N#Cc1ccc(cc1)-c1ccccc1CCC

InChI:

InChI=1/C16H15N/c1-2-5-14-6-3-4-7-16(14)15-10-8-13(12-17)9-11-15/h3-4,6-11H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4963 kcal/mol

Physical Properties
Molecular Weight: 221.303 g/mol	logS: -5.66655	SlogP: 4.17775	Reactive groups: 0

Topological Properties
Globularity: 0.153684	Sterimol/B1: 2.14789	Sterimol/B2: 2.75548	Sterimol/B3: 4.14849
Sterimol/B4: 8.13201	Sterimol/L: 14.0927

Surface and Volume Properties
Accessible surface: 463.965	Positive charged surface: 266.016	Negative charged surface: 194.772	Volume: 242.125
Hydrophobic surface: 362.827	Hydrophilic surface: 101.138

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.